1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C65H56Cl2F6N8O12 — CID 157384956

IUPAC1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC1CC(C(=O)OCc2ccccc2)C1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(C2CC(Cc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C31H26ClF3N4O4.C20H14ClF3N4O4.C13H16O2.CO2/c1-37-27-26(28(40)39(30(37)41)23-15-21(16-23)14-19-6-3-2-4-7-19)38(18-20-10-12-22(32)13-11-20)29(36-27)42-24-8-5-9-25(17-24)43-31(33,34)35;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-10-7-12(8-10)13(14)15-9-11-5-3-2-4-6-11;2-1-3/h2-13,17,21,23H,14-16,18H2,1H3;2-9H,10H2,1H3,(H,26,29,30);2-6,10,12H,7-9H2,1H3;
InChIKeyBLIAUCRUCHIBJK-UHFFFAOYSA-N
MW1326.10 g/mol
LogP12.49
Rot. Bonds16

About 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 157384956) has the molecular formula C65H56Cl2F6N8O12 and a molecular weight of 1326.10 g/mol. Its IUPAC name is 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID157384956
Molecular FormulaC65H56Cl2F6N8O12
Molecular Weight1326.10 g/mol
Exact Mass1324.33
IUPAC Name1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC1CC(C(=O)OCc2ccccc2)C1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(C2CC(Cc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C31H26ClF3N4O4.C20H14ClF3N4O4.C13H16O2.CO2/c1-37-27-26(28(40)39(30(37)41)23-15-21(16-23)14-19-6-3-2-4-7-19)38(18-20-10-12-22(32)13-11-20)29(36-27)42-24-8-5-9-25(17-24)43-31(33,34)35;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-10-7-12(8-10)13(14)15-9-11-5-3-2-4-6-11;2-1-3/h2-13,17,21,23H,14-16,18H2,1H3;2-9H,10H2,1H3,(H,26,29,30);2-6,10,12H,7-9H2,1H3;
InChIKeyBLIAUCRUCHIBJK-UHFFFAOYSA-N
XLogP12.49
TPSA231.86 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.10
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge

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Related Compounds

7-(4-chlorobenzyl)-3-methyl-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402487
Ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate
CID 90402666
7-(4-chlorobenzyl)-1-(3-(hydroxymethyl)cyclobutyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402667
3-[7-[(4-Chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid
CID 90402761
tert-butyl 3-(7-(4-chlorobenzyl)-3-methyl-2,6-dioxo-8-(3-(trifluoromethoxy)phenoxy)-2,3,6,7-tetrahydro-1H-purin-1-yl)propanoate
CID 90402783
3-Benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402867
Benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate
CID 90402913
1-(3-(benzyloxy)cyclobutyl)-7-(4-chlorobenzyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402931
7-(4-chlorobenzyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90403003
7-[(4-Chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403252
7-(4-chlorobenzyl)-1-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90403285
1,7-Bis[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440838

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 157384956) is 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC1CC(C(=O)OCc2ccccc2)C1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(C2CC(Cc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O=C=O.
What is the InChIKey of 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BLIAUCRUCHIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N4O4.C20H14ClF3N4O4.C13H16O2.CO2/c1-37-27-26(28(40)39(30(37)41)23-15-21(16-23)14-19-6-3-2-4-7-19)38(18-20-10-12-22(32)13-11-20)29(36-27)42-24-8-5-9-25(17-24)43-31(33,34)35;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-10-7-12(8-10)13(14)15-9-11-5-3-2-4-6-11;2-1-3/h2-13,17,21,23H,14-16,18H2,1H3;2-9H,10H2,1H3,(H,26,29,30);2-6,10,12H,7-9H2,1H3;.
What are the key properties of 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 1326.10 g/mol, XLogP of 12.49, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylcyclobutyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;benzyl 3-methylcyclobutane-1-carboxylate;carbon dioxide;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 157384956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).